(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid

C11H9NO4S2 — CID 29417264

IUPAC(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
SMILESO=C(O)C[C@@H](Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H9NO4S2/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyKRDSXENYLDIORL-MRVPVSSYSA-N
MW283.33 g/mol
LogP2.32
Rot. Bonds5

About (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid (PubChem CID 29417264) has the molecular formula C11H9NO4S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
PubChem CID29417264
Molecular FormulaC11H9NO4S2
Molecular Weight283.33 g/mol
Exact Mass283.00
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
SMILESO=C(O)C[C@@H](Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H9NO4S2/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyKRDSXENYLDIORL-MRVPVSSYSA-N
XLogP2.32
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
2-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875376
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
CID 18966887
2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875370
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
CID 70410957
2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772382
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
CID 19772405
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772384
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875383
2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 67822349

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid (CID 29417264) is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid is O=C(O)C[C@@H](Sc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid?
The InChIKey is KRDSXENYLDIORL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H9NO4S2/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H,13,14)(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid?
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid has a molecular weight of 283.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid is sourced from PubChem (CID 29417264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).